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ID: ALA2011701
Max Phase: Preclinical
Molecular Formula: C32H23F3N2O4S
Molecular Weight: 588.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)S/C2=N\c2ccc(C(F)(F)F)cc2)cc1
Standard InChI: InChI=1S/C32H23F3N2O4S/c33-32(34,35)25-12-14-26(15-13-25)36-31-37(19-22-6-10-24(11-7-22)30(39)40)29(38)28(42-31)18-21-8-16-27(17-9-21)41-20-23-4-2-1-3-5-23/h1-18H,19-20H2,(H,39,40)/b28-18-,36-31-
Standard InChI Key: NWQQGEXGFLBXEX-SJIIYNIPSA-N
Associated Targets(Human)
T-cell protein-tyrosine phosphatase 1317 Activities
Low molecular weight phosphotyrosine protein phosphatase 1161 Activities
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Protein-tyrosine phosphatase 1B 8528 Activities
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Associated Targets(non-human)
C2C12 756 Activities
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Protein-tyrosine phosphatase 1B 163 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 588.61 | Molecular Weight (Monoisotopic): 588.1331 | AlogP: 7.79 | #Rotatable Bonds: 8 |
| Polar Surface Area: 79.20 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.10 | CX Basic pKa: 2.94 | CX LogP: 7.66 | CX LogD: 4.84 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.21 | Np Likeness Score: -1.29 |
References
| 1. Ottanà R, Maccari R, Amuso S, Wolber G, Schuster D, Herdlinger S, Manao G, Camici G, Paoli P.. (2012) New 4-[(5-arylidene-2-arylimino-4-oxo-3-thiazolidinyl)methyl]benzoic acids active as protein tyrosine phosphatase inhibitors endowed with insulinomimetic effect on mouse C2C12 skeletal muscle cells., 50 [PMID:22381357] [10.1016/j.ejmech.2012.02.012] |
Source
Source(1):